3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione

C18H25N3O5S — CID 2361226

IUPAC3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)o2)cc(OC)c1OC
InChIInChI=1S/C18H25N3O5S/c1-11-8-20(9-12(2)25-11)10-21-18(27)26-17(19-21)13-6-14(22-3)16(24-5)15(7-13)23-4/h6-7,11-12H,8-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyCLSPITKJKCEVNV-RYUDHWBXSA-N
MW395.48 g/mol
LogP2.97
Rot. Bonds6

About 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 2361226) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID2361226
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)o2)cc(OC)c1OC
InChIInChI=1S/C18H25N3O5S/c1-11-8-20(9-12(2)25-11)10-21-18(27)26-17(19-21)13-6-14(22-3)16(24-5)15(7-13)23-4/h6-7,11-12H,8-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyCLSPITKJKCEVNV-RYUDHWBXSA-N
XLogP2.97
TPSA71.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 36694091
3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione
CID 46594275
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 2106072
3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 46443543
4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3,5-dimethoxyaniline
CID 67274115
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377414
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 2361226) is 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1cc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)o2)cc(OC)c1OC.
What is the InChIKey of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is CLSPITKJKCEVNV-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-11-8-20(9-12(2)25-11)10-21-18(27)26-17(19-21)13-6-14(22-3)16(24-5)15(7-13)23-4/h6-7,11-12H,8-10H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 395.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2361226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).